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	hartrees
Energy at 0K	-267.009858
Energy at 298.15K	-267.014058
HF Energy	-267.009858
Nuclear repulsion energy	152.217775

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3772	3640	29.67
2	A	3171	3060	9.17
3	A	1528	1475	30.59
4	A	1312	1266	0.89
5	A	1218	1175	27.00
6	A	960	926	76.84
7	A	934	901	12.43
8	A	560	540	116.61
9	A	511	493	0.15
10	A	339	327	13.64
11	A	129	125	0.04
12	B	3773	3641	37.83
13	B	3170	3059	16.16
14	B	2071	1998	362.16
15	B	1395	1346	78.45
16	B	1267	1222	8.46
17	B	1137	1097	529.34
18	B	872	842	12.19
19	B	624	602	55.23
20	B	531	512	92.61
21	B	157	151	0.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.319
C2	0.000	1.316	0.353
C3	0.000	-1.316	0.353
O4	0.770	2.156	-0.393
O5	-0.770	-2.156	-0.393
H6	-0.656	1.892	1.016
H7	0.656	-1.892	1.016
H8	1.345	1.604	-0.946
H9	-1.345	-1.604	-0.946

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3167	1.3167	2.3980	2.3980	2.1202	2.1202	2.4462	2.4462
C2	1.3167		2.6325	1.3627	3.6345	1.0959	3.3407	1.8923	3.4682
C3	1.3167	2.6325		3.6345	1.3627	3.3407	1.0959	3.4682	1.8923
O4	2.3980	1.3627	3.6345		4.5795	2.0229	4.2878	0.9696	4.3502
O5	2.3980	3.6345	1.3627	4.5795		4.2878	2.0229	4.3502	0.9696
H6	2.1202	1.0959	3.3407	2.0229	4.2878		4.0044	2.8174	4.0679
H7	2.1202	3.3407	1.0959	4.2878	2.0229	4.0044		4.0679	2.8174
H8	2.4462	1.8923	3.4682	0.9696	4.3502	2.8174	4.0679		4.1874
H9	2.4462	3.4682	1.8923	4.3502	0.9696	4.0679	2.8174	4.1874

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	127.005	C1	C2	H6	122.730
C1	C3	O5	127.005	C1	C3	H7	122.730
C2	C1	C3	177.001	C2	O4	H8	107.258
C3	O5	H9	107.258	O4	C2	H6	110.265
O5	C3	H7	110.265

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.022
2	C	-0.051
3	C	-0.051
4	O	-0.171
5	O	-0.171
6	H	0.061
7	H	0.061
8	H	0.151
9	H	0.151

	x	y	z
x	4.180	0.871	0.000
y	0.871	10.260	0.000
z	0.000	0.000	3.986

<r²>	147.874
(<r²>)^1/2	12.160